(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C19H23NO2 — CID 58589519

IUPAC(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOC1=CCC2C3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H23NO2/c1-11-4-5-12-10-14-13-6-7-15(21-3)18-19(13,8-9-20(14)2)16(12)17(11)22-18/h4-5,7,13-14,18H,6,8-10H2,1-3H3/t13?,14?,18-,19-/m0/s1
InChIKeyTYCYYCBOZXEDDW-IJWHBOBBSA-N
MW297.40 g/mol
LogP2.80
Rot. Bonds1

About (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 58589519) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID58589519
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOC1=CCC2C3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H23NO2/c1-11-4-5-12-10-14-13-6-7-15(21-3)18-19(13,8-9-20(14)2)16(12)17(11)22-18/h4-5,7,13-14,18H,6,8-10H2,1-3H3/t13?,14?,18-,19-/m0/s1
InChIKeyTYCYYCBOZXEDDW-IJWHBOBBSA-N
XLogP2.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 158503917
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid
CID 85472862
[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 70897552
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673
(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 71108305
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419

Frequently Asked Questions

What is the IUPAC name of (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 58589519) is (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is COC1=CCC2C3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is TYCYYCBOZXEDDW-IJWHBOBBSA-N. The full InChI is InChI=1S/C19H23NO2/c1-11-4-5-12-10-14-13-6-7-15(21-3)18-19(13,8-9-20(14)2)16(12)17(11)22-18/h4-5,7,13-14,18H,6,8-10H2,1-3H3/t13?,14?,18-,19-/m0/s1.
What are the key properties of (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 297.40 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 58589519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).